CID 3085680

72018-06-5

Structural Information

Molecular Formula

C₁₃H₁₈O₄

SMILES

CCOC(=O)CCC1=C(C=CC(=C1)OC)OC

InChI

InChI=1S/C13H18O4/c1-4-17-13(14)8-5-10-9-11(15-2)6-7-12(10)16-3/h6-7,9H,4-5,8H2,1-3H3

InChIKey

XBOHFGDUPHTTGX-UHFFFAOYSA-N

Compound name

ethyl 3-(2,5-dimethoxyphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 238.12051 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	239.12779	153.3
[M+Na]+	261.10973	165.1
[M+NH4]+	256.15433	160.2
[M+K]+	277.08367	159.3
[M-H]-	237.11323	154.2
[M+Na-2H]-	259.09518	158.3
[M]+	238.11996	155.1
[M]-	238.12106	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe